(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol

C20H26N6O — CID 118329676

IUPAC(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNC[C@H]3O)nc12
InChIInChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeySMVTWEKPNPYGQX-DLBZAZTESA-N
MW366.47 g/mol
LogP2.21
Rot. Bonds6

About (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol

(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol (PubChem CID 118329676) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
PubChem CID118329676
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNC[C@H]3O)nc12
InChIInChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeySMVTWEKPNPYGQX-DLBZAZTESA-N
XLogP2.21
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol (CID 118329676) is (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol is CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNC[C@H]3O)nc12.
What is the InChIKey of (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol?
The InChIKey is SMVTWEKPNPYGQX-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol?
(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol has a molecular weight of 366.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 118329676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).